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氮化铟(0001)干净和缺陷表面结构研究 被引量：2

First-principles Study of Clean and Defects Induced InN(0001) Surface
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摘要 利用第一原理研究了纤锌矿结构InN(0001)表面结构.用两种势(US-PP和PAW)对氮化铟晶格常数优化,用US-PP势计算值和实验值符合的更好.US-PP势总能计算表明氮吸附在InN(0001)面的(2×2)结构H3位最稳定,铟吸附在InN(0001)面的(1×2)结构T4位最稳定.InN(0001)表面容易形成铟层,氮空位很可能是造成n型InN的高载流子浓度的施主. First-principle calculations are performed to investigate the structure of INN（0001） surface. Lattice constants of wurtzite InN crystal are optimized by the total energy minimization with US-PP and PAW. The results by using US-PP accord better with the experimentally results than that by using PAW. Of all the adsorbate-induced structures, the total energy optimization indicates that the structure with N-adatom at H3 on INN（0001）-（2 × 2） surface is the most energetically favorable, and the structure with In-adatom at T4 on INN（0001）-（1 × 2） surface is the most energetically favorable. It is easy to form indium layers on INN（0001） surface. Nitrogen vacancies are possible candidate for n-type conductivity of InN with a very high background carrier concentration.
作者 戴宪起 王建利 闫慧娟
机构地区 河南师范大学物理与信息工程学院
出处 《河南师范大学学报（自然科学版）》 CAS CSCD 北大核心 2008年第2期50-53,共4页 Journal of Henan Normal University(Natural Science Edition)
基金 国家自然科学基金资助课题(60476047) 河南省高校科技创新人才支持计划资助(2008HASTIT030)
关键词 吸附 第一性原理 INN 形成能 Adsorption First-principles Indium nitride Formation energy
分类号 O472 [理学—半导体物理]
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参考文献12

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二级参考文献2

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共引文献2

同被引文献25

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引证文献2

河南师范大学学报（自然科学版）
2008年 第2期

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